[
  {
    "molid": "mol17028",
    "smiles": "CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](O)c1c([O-])c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": -3.852261543273926,
        "relative_population": 0.3246324382225077
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](O)c1c(O)c(=O)ccn1CCN1CCCCC1",
        "std_free_energy": -4.584825038909912,
        "relative_population": 0.6753675617774924
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O)c1c(O)c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": -9.009355545043945,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](O)c1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1",
        "std_free_energy": 1.658022403717041,
        "relative_population": 0.8774095807097484
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@H]([OH2+])c1c(O)c(=O)ccn1CC[NH+]1CCCCC1",
        "std_free_energy": 3.629061698913574,
        "relative_population": 0.1222336788262063
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](O)c1c([O-])c(=O)ccn1CCN1CCCCC1",
        "std_free_energy": 2.398162364959717,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]